2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid

C13H16FN3O4 — CID 83105182

IUPAC2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H16FN3O4/c1-16-12(18)11-6-21-3-2-17(11)10-4-7(13(19)20)9(15)5-8(10)14/h4-5,11H,2-3,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyZVSGWXNJTHUKDZ-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.06
Rot. Bonds3

About 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid

2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (PubChem CID 83105182) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
PubChem CID83105182
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
SMILESCNC(=O)C1COCCN1c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H16FN3O4/c1-16-12(18)11-6-21-3-2-17(11)10-4-7(13(19)20)9(15)5-8(10)14/h4-5,11H,2-3,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyZVSGWXNJTHUKDZ-UHFFFAOYSA-N
XLogP0.06
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83103492
2-amino-3-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid
CID 83103635
4-(2-amino-5-bromophenyl)-N-methylmorpholine-3-carboxamide
CID 83107043
4-(2-amino-4-fluoro-5-methylphenyl)-N-ethylmorpholine-3-carboxamide
CID 103590656
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
4-[4-(aminomethyl)-2,3-difluorophenyl]-N-methylmorpholine-3-carboxamide
CID 107933034
4-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-N-methylmorpholine-3-carboxamide
CID 83097189
4-(6-amino-3-pyridinyl)-N-methylmorpholine-3-carboxamide
CID 83106485
4-[2-(aminomethyl)-3-chlorophenyl]-N-methylmorpholine-3-carboxamide
CID 83106780
4-[2-(aminomethyl)-5-methylphenyl]-N-methylmorpholine-3-carboxamide
CID 83106285
4-[3-(methylcarbamoyl)morpholin-4-yl]pyrimidine-5-carboxylic acid
CID 114214594
4-(5-aminoquinolin-8-yl)-N-methylmorpholine-3-carboxamide
CID 83097175

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid (CID 83105182) is 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is CNC(=O)C1COCCN1c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
The InChIKey is ZVSGWXNJTHUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-16-12(18)11-6-21-3-2-17(11)10-4-7(13(19)20)9(15)5-8(10)14/h4-5,11H,2-3,6,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid?
2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[3-(methylcarbamoyl)morpholin-4-yl]benzoic acid is sourced from PubChem (CID 83105182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).